[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide

C21H28BrN2O+ — CID 46832172

IUPAC[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide
SMILESBr.CCN(CC)c1ccc2cc3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C21H27N2O.BrH/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;/h9-15H,5-8H2,1-4H3;1H/q+1;
InChIKeyLHPAEJLTNVLEEC-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.77
Rot. Bonds5

About [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide

[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide (PubChem CID 46832172) has the molecular formula C21H28BrN2O+ and a molecular weight of 404.37 g/mol. Its IUPAC name is [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide.

Molecular Properties

Compound Name[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide
PubChem CID46832172
Molecular FormulaC21H28BrN2O+
Molecular Weight404.37 g/mol
Exact Mass403.14
IUPAC Name[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide
SMILESBr.CCN(CC)c1ccc2cc3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C21H27N2O.BrH/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;/h9-15H,5-8H2,1-4H3;1H/q+1;
InChIKeyLHPAEJLTNVLEEC-UHFFFAOYSA-N
XLogP4.77
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)xanthen-3-ylidene]-diethylazanium chloride
CID 16524
[6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 101126890
dimethyl-[6-[methyl(propyl)amino]xanthen-3-ylidene]azanium
CID 157263184
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
[9-[4-(7-butoxy-2-oxochromen-3-yl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102166653
N,N-diethyl-4-(6-methyl-1-benzofuran-2-yl)aniline
CID 146488900
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate
CID 158420932
[7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 59653482
[6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium
CID 155285787
[7-(diethylamino)-9-perchloryloxyphenoxazin-3-ylidene]-diethylazanium
CID 87172741
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide?
The IUPAC name of [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide (CID 46832172) is [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide.
What is the SMILES notation for [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide?
The canonical SMILES for [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide is Br.CCN(CC)c1ccc2cc3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide?
The InChIKey is LHPAEJLTNVLEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O.BrH/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;/h9-15H,5-8H2,1-4H3;1H/q+1;.
What are the key properties of [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide?
[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide has a molecular weight of 404.37 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydrobromide is sourced from PubChem (CID 46832172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).